MMsINC Database Search


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MMsINC code: MMs01179962

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ncccc1)c1ccccc1C

InChI:

InChI=1/C22H20N2O3/c1-16-6-2-3-8-19(16)24(15-18-7-4-5-11-23-18)22(25)17-9-10-20-21(14-17)27-13-12-26-20/h2-11,14H,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.665 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.32163	SlogP: 4.27462	Reactive groups: 0

Topological Properties
Globularity: 0.164144	Sterimol/B1: 2.72042	Sterimol/B2: 5.1302	Sterimol/B3: 5.7565
Sterimol/B4: 6.2889	Sterimol/L: 15.2833

Surface and Volume Properties
Accessible surface: 581.984	Positive charged surface: 401.69	Negative charged surface: 180.294	Volume: 346.875
Hydrophobic surface: 524.507	Hydrophilic surface: 57.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.